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NCID-ZINC01687324

 MMsINC code: MMs02320066
Type: Neutral
Formula: C5H11NO
SMILES:   O=CNCCCC
InChI:   InChI=1/C5H11NO/c1-2-3-4-6-5-7/h5H,2-4H2,1H3,(H,6,7)

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Potential Energy
Epot(MMFF94)=-5.46117 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 101.149 g/mol  logS: -0.70359  SlogP: 0.5325  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.064668  Sterimol/B1: 2.37512  Sterimol/B2: 2.37527  Sterimol/B3: 2.54659
  Sterimol/B4: 3.14579  Sterimol/L: 10.8516 
 
 Surface and Volume Properties
  Accessible surface: 300.725  Positive charged surface: 235.403  Negative charged surface: 65.3213  Volume: 115.5
  Hydrophobic surface: 187.799  Hydrophilic surface: 112.926
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.